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Y2E : Summary
Code ![](/pdbe/static/images/help.png)
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Y2E
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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3,3,3-trifluoropropyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C24 H26 Cl F4 N7 O4
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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587.954 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2N(C1CNC(=N)N)C(=O)OCCC(F)(F)F)CNC |
SMILES
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CACTVS |
3.385 |
CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[CH](CNC(N)=N)N(C(=O)OCCC(F)(F)F)c2c1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CNCc1ccc2c(c1)N(C(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=N)N)C(=O)OCCC(F)(F)F |
Canonical SMILES
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CACTVS |
3.385 |
CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)N(C(=O)OCCC(F)(F)F)c2c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
[H]/N=C(/N)\NC[C@@H]1[C@H](c2ccc(cc2N1C(=O)OCCC(F)(F)F)CNC)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C24H26ClF4N7O4/c1-32-10-12-2-4-14-17(8-12)36(23(39)40-7-6-24(27,28)29)18(11-33-22(30)31)19(14)35-21(38)20(37)34-13-3-5-15(25)16(26)9-13/h2-5,8-9,18-19,32H,6-7,10-11H2,1H3,(H,34,37)(H,35,38)(H4,30,31,33)/t18-,19+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PUALTKTUZNGQRL-MOPGFXCFSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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66 (40 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2022-12-27
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Last modified at ![](/pdbe/static/images/help.png)
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2023-03-31
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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